原子与分子物理学报Issue(3)：456-462,7.DOI:10.3969/j.issn.1000-0364.2015.03.019
点缺陷对单层MoS2电子结构及光学性质的影响研究
Effect of point defects on electronic structure and optical properties of monolayer MoS2
摘要
Abstract
The electronic structure, energy band structures, density of states and optical properties of monolayer MoS2 with point defects have been calculated by density functional theory ( DFT) of the first-principles pseudo potential method wave method.The calculated results show that monolayer MoS2 is a direct semiconductor with the band gap of 1.749eV, monolayer MoS2 with the point defect of Mo vacancy V-Mo is an indirect p type sem-iconductor with the band gap of 0.660eV, the band gap of monolayer MoS2 with the point defect of S vacancy V-S reduces to 0.985eV, monolayer MoS2 with the point defect of S-Mo that Mo is replaced by S is a direct semiconductor with the band gap of 0.374eV, monolayer MoS2 with the point defects of Mo-S that S is replaced by Mo is a direct semiconductor with the band gap of 0.118 eV.The density of states near the Fermi energy level is mainly composed of Mo-4d and S-3p states.The optical properties calculation indicates that among the four kinds of point defects, the vacancy defects are the most significant for the optical properties.The vacancy defects increase the dielectric function, the complex refractive index and the reflectivity, and decrease the absorption co-efficient and the loss function.关键词
MoS2/第一性原理/缺陷/电子结构/光学性质Key words
MoS2/First-principles/Point defect/Electronic structure/Optical properties分类
数理科学引用本文复制引用
范梦慧,谢泉,蔡勋明,岑伟富,骆最芬,郭笑天,闫万珺..点缺陷对单层MoS2电子结构及光学性质的影响研究[J].原子与分子物理学报,2015,(3):456-462,7.基金项目
贵州省科技厅创新人才基金（黔科合J字（2011）4002）；贵州省科学技术基金项目；贵州省科学技术基金项目（黔科合 J字LKM（2013）15号） （）
